Density functional: τHCTHhyb
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.26 | 0.33 | 0.14 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.84 | 1.07 | 0.48 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.23 | 2.52 | 1.92 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.06 | 3.52 | 2.77 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.20 | 3.68 | 1.72 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -2.50 | 3.75 | 2.22 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.00 | 4.14 | 2.96 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.18 | 4.26 | 3.34 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -3.57 | 6.16 | 4.03 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -3.51 | 6.24 | 4.10 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -5.23 | 19.41 | 14.15 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -16.90 | 15.32 | 7.98 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -15.12 | 16.11 | 8.98 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -13.06 | 17.28 | 10.53 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.15 | 2.74 | 2.74 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.23 | 3.49 | 3.40 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.80 | 3.85 | 3.59 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -0.81 | 6.30 | 4.73 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 1.10 | 6.20 | 5.20 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.84 | 2.28 | 2.27 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.88 | 2.91 | 2.83 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 1.66 | 3.72 | 3.42 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.61 | 3.97 | 2.65 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.51 | 4.54 | 3.21 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.38 | 5.18 | 2.79 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -2.71 | 6.24 | 3.82 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -9.12 | -6.88 | -8.27 | ||
MD | -2.54 | 5.49 | 3.62 | |||||||
MAD | 3.50 | 6.00 | 4.23 | |||||||
RMSD | 5.70 | 7.74 | 5.24 |